Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=6754 datafilename=dft-b3lyp-C10H8-57671.out-2016-7-31-22:54:34
argument 1 = /dtemp/bylaska/SNWC/tntjob_57671/dft-C10H8-58366-2016-8-1-5:43:30.nw
============================== echo of input deck ==============================
permanent_dir /dtemp/bylaska/SNWC/tntjob_57671
title "swnc: ecb theory=dft xc=b3lyp formula=C10H8 charge=0 mult=1 machinejob:cascade "
#vtag= homolumoresubmitjob:6754:homolumoresubmitjob
echo
start dft-b3lyp-C10H8-57671
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 2.435844 -0.668441 0.019784
C 1.262733 -1.378282 0.015581
C 0.011098 -0.714140 0.003745
C -1.219294 -1.416959 -0.000912
C -2.413942 -0.743993 -0.012364
C -2.435946 0.668422 -0.019778
C -1.262786 1.378349 -0.015581
C -0.011094 0.714168 -0.003772
C 1.219355 1.416979 0.000844
C 2.413956 0.743923 0.012329
H 3.384131 -1.188328 0.028843
H 1.278561 -2.460524 0.021296
H -1.201487 -2.499181 0.004719
H -3.345651 -1.293178 -0.015778
H -3.384304 1.188290 -0.028810
H -1.278645 2.460657 -0.021298
H 1.201588 2.499250 -0.004883
H 3.345672 1.293048 0.015713
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
task dft energy ignore
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C10H8-57671.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
34
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C10H8-57671.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
35
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = g76
program = /dtemp/bylaska/bin/nwchem
date = Sun Jul 31 22:44:03 2016
compiled = Mon_Mar_28_11:49:51_2016
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28078
ga revision = 10636
input = /dtemp/bylaska/SNWC/tntjob_57671/dft-C10H8-58366-2016-8-1-5:43:30.nw
prefix = dft-b3lyp-C10H8-57671.
data base = /dtemp/bylaska/SNWC/tntjob_57671/dft-b3lyp-C10H8-57671.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_57671
0 scratch = .
NWChem Input Module
-------------------
swnc: ecb theory=dft xc=b3lyp formula=C10H8 charge=0 mult=1 machinejob:cascade
------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 2.43585269 -0.66844379 0.01979785
2 C 6.0000 1.26274169 -1.37828479 0.01559485
3 C 6.0000 0.01110669 -0.71414279 0.00375885
4 C 6.0000 -1.21928531 -1.41696179 -0.00089815
5 C 6.0000 -2.41393331 -0.74399579 -0.01235015
6 C 6.0000 -2.43593731 0.66841921 -0.01976415
7 C 6.0000 -1.26277731 1.37834621 -0.01556715
8 C 6.0000 -0.01108531 0.71416521 -0.00375815
9 C 6.0000 1.21936369 1.41697621 0.00085785
10 C 6.0000 2.41396469 0.74392021 0.01234285
11 H 1.0000 3.38413969 -1.18833079 0.02885685
12 H 1.0000 1.27856969 -2.46052679 0.02130985
13 H 1.0000 -1.20147831 -2.49918379 0.00473285
14 H 1.0000 -3.34564231 -1.29318079 -0.01576415
15 H 1.0000 -3.38429531 1.18828721 -0.02879615
16 H 1.0000 -1.27863631 2.46065421 -0.02128415
17 H 1.0000 1.20159669 2.49924721 -0.00486915
18 H 1.0000 3.34568069 1.29304521 0.01572685
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.7880656879
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.37116
2 Stretch 1 10 1.41255
3 Stretch 1 11 1.08149
4 Stretch 2 3 1.41697
5 Stretch 2 12 1.08237
6 Stretch 3 4 1.41698
7 Stretch 3 8 1.42850
8 Stretch 4 5 1.37120
9 Stretch 4 13 1.08238
10 Stretch 5 6 1.41261
11 Stretch 5 14 1.08153
12 Stretch 6 7 1.37125
13 Stretch 6 15 1.08154
14 Stretch 7 8 1.41704
15 Stretch 7 16 1.08244
16 Stretch 8 9 1.41703
17 Stretch 9 10 1.37121
18 Stretch 9 17 1.08243
19 Stretch 10 18 1.08150
20 Bend 1 2 3 120.87123
21 Bend 1 2 12 120.33823
22 Bend 1 10 9 120.28672
23 Bend 1 10 18 119.62423
24 Bend 2 1 10 120.28827
25 Bend 2 1 11 120.08932
26 Bend 2 3 4 122.31343
27 Bend 2 3 8 118.84278
28 Bend 3 2 12 118.79054
29 Bend 3 4 5 120.87146
30 Bend 3 4 13 118.79130
31 Bend 3 8 7 118.84309
32 Bend 3 8 9 118.84238
33 Bend 4 3 8 118.84379
34 Bend 4 5 6 120.28714
35 Bend 4 5 14 120.09038
36 Bend 5 4 13 120.33725
37 Bend 5 6 7 120.28562
38 Bend 5 6 15 119.62438
39 Bend 6 5 14 119.62249
40 Bend 6 7 8 120.86890
41 Bend 6 7 16 120.33865
42 Bend 7 6 15 120.09000
43 Bend 7 8 9 122.31453
44 Bend 8 7 16 118.79245
45 Bend 8 9 10 120.86863
46 Bend 8 9 17 118.79201
47 Bend 9 10 18 120.08905
48 Bend 10 1 11 119.62241
49 Bend 10 9 17 120.33936
50 Torsion 1 2 3 4 179.99841
51 Torsion 1 2 3 8 -0.00086
52 Torsion 1 10 9 8 -0.00049
53 Torsion 1 10 9 17 -179.99953
54 Torsion 2 1 10 9 0.00086
55 Torsion 2 1 10 18 -179.99818
56 Torsion 2 3 4 5 179.99775
57 Torsion 2 3 4 13 -0.00358
58 Torsion 2 3 8 7 -179.99873
59 Torsion 2 3 8 9 0.00121
60 Torsion 3 2 1 10 -0.00017
61 Torsion 3 2 1 11 179.99968
62 Torsion 3 4 5 6 0.00209
63 Torsion 3 4 5 14 -179.99843
64 Torsion 3 8 7 6 -0.00013
65 Torsion 3 8 7 16 -179.99835
66 Torsion 3 8 9 10 -0.00055
67 Torsion 3 8 9 17 179.99850
68 Torsion 4 3 2 12 -0.00229
69 Torsion 4 3 8 7 0.00197
70 Torsion 4 3 8 9 -179.99809
71 Torsion 4 5 6 7 -0.00018
72 Torsion 4 5 6 15 179.99910
73 Torsion 5 4 3 8 -0.00297
74 Torsion 5 6 7 8 -0.00079
75 Torsion 5 6 7 16 179.99739
76 Torsion 6 5 4 13 -179.99656
77 Torsion 6 7 8 9 179.99993
78 Torsion 7 6 5 14 -179.99966
79 Torsion 7 8 9 10 179.99939
80 Torsion 7 8 9 17 -0.00156
81 Torsion 8 3 2 12 179.99843
82 Torsion 8 3 4 13 179.99570
83 Torsion 8 7 6 15 179.99994
84 Torsion 8 9 10 18 179.99855
85 Torsion 9 8 7 16 0.00172
86 Torsion 9 10 1 11 -179.99899
87 Torsion 10 1 2 12 -179.99946
88 Torsion 11 1 2 12 0.00040
89 Torsion 11 1 10 18 0.00197
90 Torsion 13 4 5 14 0.00292
91 Torsion 14 5 6 15 -0.00039
92 Torsion 15 6 7 16 -0.00188
93 Torsion 17 9 10 18 -0.00049
XYZ format geometry
-------------------
18
geometry
C 2.43585269 -0.66844379 0.01979785
C 1.26274169 -1.37828479 0.01559485
C 0.01110669 -0.71414279 0.00375885
C -1.21928531 -1.41696179 -0.00089815
C -2.41393331 -0.74399579 -0.01235015
C -2.43593731 0.66841921 -0.01976415
C -1.26277731 1.37834621 -0.01556715
C -0.01108531 0.71416521 -0.00375815
C 1.21936369 1.41697621 0.00085785
C 2.41396469 0.74392021 0.01234285
H 3.38413969 -1.18833079 0.02885685
H 1.27856969 -2.46052679 0.02130985
H -1.20147831 -2.49918379 0.00473285
H -3.34564231 -1.29318079 -0.01576415
H -3.38429531 1.18828721 -0.02879615
H -1.27863631 2.46065421 -0.02128415
H 1.20159669 2.49924721 -0.00486915
H 3.34568069 1.29304521 0.01572685
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.59112 | 1.37116
3 C | 2 C | 2.67769 | 1.41697
4 C | 3 C | 2.67771 | 1.41698
5 C | 4 C | 2.59120 | 1.37120
6 C | 5 C | 2.66944 | 1.41261
7 C | 6 C | 2.59128 | 1.37125
8 C | 3 C | 2.69947 | 1.42850
8 C | 7 C | 2.67782 | 1.41704
9 C | 8 C | 2.67780 | 1.41703
10 C | 1 C | 2.66934 | 1.41255
10 C | 9 C | 2.59120 | 1.37121
11 H | 1 C | 2.04371 | 1.08149
12 H | 2 C | 2.04539 | 1.08237
13 H | 4 C | 2.04541 | 1.08238
14 H | 5 C | 2.04379 | 1.08153
15 H | 6 C | 2.04381 | 1.08154
16 H | 7 C | 2.04551 | 1.08244
17 H | 9 C | 2.04550 | 1.08243
18 H | 10 C | 2.04374 | 1.08150
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 10 C | 120.29
2 C | 1 C | 11 H | 120.09
10 C | 1 C | 11 H | 119.62
1 C | 2 C | 3 C | 120.87
1 C | 2 C | 12 H | 120.34
3 C | 2 C | 12 H | 118.79
2 C | 3 C | 4 C | 122.31
2 C | 3 C | 8 C | 118.84
4 C | 3 C | 8 C | 118.84
3 C | 4 C | 5 C | 120.87
3 C | 4 C | 13 H | 118.79
5 C | 4 C | 13 H | 120.34
4 C | 5 C | 6 C | 120.29
4 C | 5 C | 14 H | 120.09
6 C | 5 C | 14 H | 119.62
5 C | 6 C | 7 C | 120.29
5 C | 6 C | 15 H | 119.62
7 C | 6 C | 15 H | 120.09
6 C | 7 C | 8 C | 120.87
6 C | 7 C | 16 H | 120.34
8 C | 7 C | 16 H | 118.79
3 C | 8 C | 7 C | 118.84
3 C | 8 C | 9 C | 118.84
7 C | 8 C | 9 C | 122.31
8 C | 9 C | 10 C | 120.87
8 C | 9 C | 17 H | 118.79
10 C | 9 C | 17 H | 120.34
1 C | 10 C | 9 C | 120.29
1 C | 10 C | 18 H | 119.62
9 C | 10 C | 18 H | 120.09
------------------------------------------------------------------------------
number of included internuclear angles: 30
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=C10H8 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 850
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 7 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.61599E-07
Largest S eigenvalue : 7.86698E-06
!! The overlap matrix has 7 vectors deemed linearly dependent with
eigenvalues:
1.62D-07 5.36D-07 1.16D-06 1.95D-06 2.74D-06 2.95D-06 7.87D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -380.68972406
Non-variational initial energy
------------------------------
Total energy = -388.242469
1-e energy = -1419.163865
2-e energy = 572.133331
HOMO = -0.262000
LUMO = -0.064983
Time after variat. SCF: 5.8
Time prior to 1st pass: 5.8
Grid integrated density: 68.004636791082
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62227154
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -385.7396786901 -8.45D+02 1.71D+02 1.89D+00 9.7
Grid integrated density: 68.000316517450
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -380.9635881512 4.78D+00 1.21D+02 1.51D+01 14.2
d= 0,ls=0.0,diis 3 -383.4644820601 -2.50D+00 8.91D-01 1.20D+01 18.7
d= 0,ls=0.0,diis 4 -383.4874707427 -2.30D-02 5.24D-03 1.18D+01 23.2
d= 0,ls=0.0,diis 5 -383.4865681218 9.03D-04 2.81D+00 1.19D+01 27.8
d= 0,ls=0.0,diis 6 -383.4907848203 -4.22D-03 3.52D-02 1.19D+01 32.4
Resetting Diis
d= 0,ls=0.0,diis 7 -383.4946454296 -3.86D-03 3.28D-01 1.18D+01 37.0
d= 0,ls=0.0,diis 8 -383.4931652322 1.48D-03 1.16D+02 1.19D+01 41.6
d= 0,ls=0.0,diis 9 -385.7296957327 -2.24D+00 5.37D-03 1.69D+00 45.5
d= 0,ls=0.0,diis 10 -385.5887678290 1.41D-01 3.29D-03 2.78D+00 49.4
d= 0,ls=0.0,diis 11 -385.9865181090 -3.98D-01 7.24D-04 1.67D-01 53.3
d= 0,ls=0.0,diis 12 -386.0080753247 -2.16D-02 2.30D-04 1.03D-02 57.2
d= 0,ls=0.0,diis 13 -386.0095590294 -1.48D-03 5.11D-05 8.34D-04 61.1
d= 0,ls=0.0,diis 14 -386.0096622569 -1.03D-04 1.69D-05 1.09D-04 65.0
d= 0,ls=0.0,diis 15 -386.0096760269 -1.38D-05 4.72D-06 7.68D-06 68.9
d= 0,ls=0.0,diis 16 -386.0096769385 -9.12D-07 1.98D-06 7.69D-07 72.8
Total DFT energy = -386.009676938550
One electron energy = -1428.389487471306
Coulomb energy = 640.926470825973
Exchange-Corr. energy = -57.334725981129
Nuclear repulsion energy = 458.788065687912
Numeric. integr. density = 67.999976307995
Total iterative time = 67.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.018082D+01
MO Center= 1.5D+00, 3.8D-02, 9.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.335831 10 C s 1 0.330685 1 C s
263 -0.269068 10 C s 2 0.264948 1 C s
233 0.153342 9 C s 117 -0.150185 5 C s
Vector 11 Occ=2.000000D+00 E=-8.819039D-01
MO Center= 5.8D-04, -3.1D-04, 5.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231186 3 C s 209 0.231126 8 C s
35 0.150762 2 C s 93 0.150694 4 C s
180 0.150626 7 C s 238 0.150675 9 C s
Vector 12 Occ=2.000000D+00 E=-8.289570D-01
MO Center= -2.4D-04, -2.3D-04, 1.8D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.204286 1 C s 122 -0.204282 5 C s
151 -0.204262 6 C s 267 0.204245 10 C s
Vector 13 Occ=2.000000D+00 E=-7.804972D-01
MO Center= 2.3D-04, 1.8D-04, -2.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.213105 2 C s 93 0.213079 4 C s
180 -0.213093 7 C s 238 -0.213137 9 C s
64 0.171284 3 C s 209 -0.171313 8 C s
Vector 14 Occ=2.000000D+00 E=-7.478301D-01
MO Center= -1.8D-04, -1.2D-04, 2.3D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.213763 3 C s 209 -0.213795 8 C s
6 0.205456 1 C s 122 0.205472 5 C s
151 0.205437 6 C s 267 0.205393 10 C s
Vector 15 Occ=2.000000D+00 E=-7.262491D-01
MO Center= -1.2D-04, 7.0D-05, -2.8D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205972 2 C s 93 -0.206006 4 C s
180 0.206013 7 C s 238 -0.205969 9 C s
Vector 16 Occ=2.000000D+00 E=-6.324824D-01
MO Center= 4.9D-05, -1.7D-05, 1.3D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.173731 2 C s 93 -0.173721 4 C s
180 -0.173737 7 C s 238 0.173756 9 C s
Vector 17 Occ=2.000000D+00 E=-6.186259D-01
MO Center= -7.6D-06, -9.9D-06, 1.3D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.183200 1 C s 122 0.183207 5 C s
151 -0.183222 6 C s 267 -0.183224 10 C s
64 -0.166829 3 C s 209 0.166886 8 C s
Vector 18 Occ=2.000000D+00 E=-6.029977D-01
MO Center= 7.1D-06, -6.8D-05, -6.5D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.154296 2 C s 93 0.154309 4 C s
180 0.154326 7 C s 238 0.154320 9 C s
Vector 19 Occ=2.000000D+00 E=-5.225214D-01
MO Center= 4.9D-04, -3.3D-04, 2.6D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.100840 4 C py 240 -0.100810 9 C py
37 0.099444 2 C py 182 0.099389 7 C py
124 -0.097673 5 C py 269 -0.097664 10 C py
8 0.096250 1 C py 153 0.096217 6 C py
302 -0.095750 12 H s 312 0.095738 13 H s
Vector 20 Occ=2.000000D+00 E=-5.164175D-01
MO Center= -1.1D-04, 6.1D-05, -1.0D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.146138 1 C s 122 -0.146158 5 C s
151 0.146160 6 C s 267 -0.146149 10 C s
Vector 21 Occ=2.000000D+00 E=-5.019796D-01
MO Center= -1.2D-04, -1.7D-04, 3.0D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.140851 5 C px 268 0.140821 10 C px
7 0.139834 1 C px 152 -0.139807 6 C px
Vector 22 Occ=2.000000D+00 E=-4.541744D-01
MO Center= 7.8D-05, -9.8D-05, -1.1D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.162419 3 C s 209 -0.162478 8 C s
Vector 23 Occ=2.000000D+00 E=-4.488700D-01
MO Center= 3.5D-05, 2.9D-04, 2.1D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.165903 3 C py 211 -0.165928 8 C py
124 -0.151113 5 C py 269 0.151118 10 C py
Vector 24 Occ=2.000000D+00 E=-4.248195D-01
MO Center= -3.2D-04, 3.0D-04, -2.9D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.152362 3 C px 210 -0.152171 8 C px
Vector 25 Occ=2.000000D+00 E=-4.246774D-01
MO Center= 3.3D-04, -4.5D-04, -5.4D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.158874 2 C py 95 -0.159045 4 C py
182 -0.158806 7 C py 240 0.159022 9 C py
Vector 26 Occ=2.000000D+00 E=-4.075540D-01
MO Center= -2.8D-04, 9.9D-05, 2.0D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.145695 1 C px 123 -0.145394 5 C px
152 0.145727 6 C px 268 -0.145393 10 C px
Vector 27 Occ=2.000000D+00 E=-3.988328D-01
MO Center= 3.5D-04, -2.6D-04, 6.1D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.169999 3 C pz 212 0.169959 8 C pz
Vector 28 Occ=2.000000D+00 E=-3.763820D-01
MO Center= -1.3D-04, 3.4D-04, -5.0D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.159866 1 C py 124 -0.160563 5 C py
153 0.159882 6 C py 269 -0.160544 10 C py
Vector 29 Occ=2.000000D+00 E=-3.466635D-01
MO Center= -1.2D-04, 2.4D-04, -1.7D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.148661 2 C px 65 -0.148590 3 C px
94 0.148300 4 C px 181 -0.148706 7 C px
210 0.148632 8 C px 239 -0.148335 9 C px
Vector 30 Occ=2.000000D+00 E=-3.380346D-01
MO Center= -1.8D-04, 2.1D-04, -8.1D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.183796 3 C py 211 -0.183797 8 C py
Vector 31 Occ=2.000000D+00 E=-3.363252D-01
MO Center= -8.1D-05, -1.6D-04, 6.5D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.162109 1 C pz 125 -0.162095 5 C pz
154 -0.162089 6 C pz 270 0.162082 10 C pz
Vector 32 Occ=2.000000D+00 E=-2.940944D-01
MO Center= 1.5D-04, 2.6D-04, 5.9D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.158786 2 C pz 96 0.158779 4 C pz
183 -0.158795 7 C pz 241 -0.158818 9 C pz
Vector 33 Occ=2.000000D+00 E=-2.529668D-01
MO Center= -3.2D-04, -4.2D-05, 3.7D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.180969 3 C pz 212 0.180980 8 C pz
9 -0.160381 1 C pz 125 -0.160403 5 C pz
154 -0.160396 6 C pz 270 -0.160357 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.255855D-01
MO Center= -5.8D-05, 1.1D-04, 1.8D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.172585 2 C pz 96 -0.172599 4 C pz
183 0.172606 7 C pz 241 -0.172587 9 C pz
42 0.151472 2 C pz 100 -0.151485 4 C pz
187 0.151492 7 C pz 245 -0.151473 9 C pz
Vector 35 Occ=0.000000D+00 E=-5.087629D-02
MO Center= -7.0D-05, 5.5D-05, 4.4D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.254332 2 C pz 104 -0.254361 4 C pz
191 -0.254348 7 C pz 249 0.254317 9 C pz
42 0.234429 2 C pz 100 -0.234444 4 C pz
187 -0.234452 7 C pz 245 0.234430 9 C pz
38 0.177824 2 C pz 96 -0.177837 4 C pz
Vector 36 Occ=0.000000D+00 E=-2.333522D-02
MO Center= -1.9D-04, 8.2D-06, 4.5D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.479392 3 C pz 220 -0.479374 8 C pz
17 -0.337869 1 C pz 133 -0.337888 5 C pz
162 0.337887 6 C pz 278 0.337879 10 C pz
13 -0.247861 1 C pz 71 0.248616 3 C pz
129 -0.247878 5 C pz 158 0.247882 6 C pz
Vector 37 Occ=0.000000D+00 E=-7.308279D-03
MO Center= 8.7D-04, -1.1D-03, -3.8D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.607720 1 C s 130 2.607608 5 C s
159 2.607735 6 C s 275 2.607829 10 C s
74 1.954345 3 C py 219 -1.955142 8 C py
45 -1.375650 2 C py 190 1.375465 7 C py
103 -1.352995 4 C py 248 1.352467 9 C py
Vector 38 Occ=0.000000D+00 E= 2.587328D-03
MO Center= -6.7D-04, -2.4D-04, -1.3D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 2.072633 11 H s 324 -2.072476 14 H s
334 -2.072464 15 H s 364 2.072233 18 H s
73 -1.832743 3 C px 218 -1.832792 8 C px
15 -1.407663 1 C px 160 -1.407508 6 C px
131 -1.383408 5 C px 276 -1.383538 10 C px
Vector 39 Occ=0.000000D+00 E= 5.198984D-03
MO Center= 1.1D-04, 8.8D-04, -4.3D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.718892 12 H s 314 1.718881 13 H s
344 -1.719142 16 H s 354 -1.719115 17 H s
131 1.538999 5 C px 276 1.538983 10 C px
15 -1.521232 1 C px 160 -1.521198 6 C px
74 1.503719 3 C py 219 1.502900 8 C py
Vector 40 Occ=0.000000D+00 E= 5.293139D-03
MO Center= 1.3D-04, -3.7D-06, 3.3D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.650168 2 C pz 104 0.650085 4 C pz
191 0.649994 7 C pz 249 0.650027 9 C pz
75 -0.612071 3 C pz 220 -0.611875 8 C pz
17 -0.219385 1 C pz 71 -0.220280 3 C pz
133 -0.219325 5 C pz 162 -0.219279 6 C pz
Vector 41 Occ=0.000000D+00 E= 2.384287D-02
MO Center= -5.1D-05, 7.2D-05, -2.3D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 2.783856 11 H s 324 -2.795695 14 H s
334 2.783818 15 H s 364 -2.796154 18 H s
15 -2.358134 1 C px 160 2.357771 6 C px
131 -2.344949 5 C px 276 2.345644 10 C px
304 2.014610 12 H s 344 2.014375 16 H s
Vector 42 Occ=0.000000D+00 E= 2.393114D-02
MO Center= -2.0D-04, 1.9D-04, -3.5D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.697357 2 C py 103 2.695693 4 C py
190 -2.697380 7 C py 248 -2.695732 9 C py
304 2.588084 12 H s 314 2.599024 13 H s
344 2.588049 16 H s 354 2.599094 17 H s
74 -2.406958 3 C py 219 2.406792 8 C py
Vector 43 Occ=0.000000D+00 E= 4.583466D-02
MO Center= -1.3D-04, 8.3D-06, -1.1D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 4.815495 11 H s 324 4.814937 14 H s
334 -4.814942 15 H s 364 -4.815051 18 H s
15 -4.324900 1 C px 160 -4.324862 6 C px
131 4.297594 5 C px 276 4.297217 10 C px
72 -4.032218 3 C s 217 4.032976 8 C s
Vector 44 Occ=0.000000D+00 E= 4.914197D-02
MO Center= 1.9D-06, 1.6D-04, -2.8D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.015800 12 H s 314 -5.015838 13 H s
344 -5.015172 16 H s 354 5.015645 17 H s
103 -3.482418 4 C py 248 -3.482584 9 C py
45 3.405012 2 C py 190 3.404460 7 C py
14 3.213743 1 C s 130 -3.213294 5 C s
Vector 45 Occ=0.000000D+00 E= 5.028545D-02
MO Center= 2.2D-04, -1.0D-04, 3.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.434752 3 C py 219 -4.435065 8 C py
14 3.975762 1 C s 130 3.976258 5 C s
159 3.976387 6 C s 275 3.975850 10 C s
43 -2.562660 2 C s 101 -2.562756 4 C s
188 -2.562874 7 C s 246 -2.562794 9 C s
Vector 46 Occ=0.000000D+00 E= 5.582856D-02
MO Center= 5.7D-04, -7.0D-04, -8.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.479960 3 C pz 220 0.477905 8 C pz
46 -0.416526 2 C pz 104 -0.416601 4 C pz
191 -0.415505 7 C pz 249 -0.415476 9 C pz
17 -0.268644 1 C pz 133 -0.268421 5 C pz
162 -0.268904 6 C pz 278 -0.268957 10 C pz
Vector 47 Occ=0.000000D+00 E= 6.795288D-02
MO Center= 1.1D-04, 6.6D-04, 2.6D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 4.640817 3 C pz 220 -4.640776 8 C pz
46 -2.439115 2 C pz 104 -2.439261 4 C pz
191 2.439264 7 C pz 249 2.439120 9 C pz
17 0.951636 1 C pz 133 0.952058 5 C pz
162 -0.951835 6 C pz 278 -0.951454 10 C pz
Vector 48 Occ=0.000000D+00 E= 7.643855D-02
MO Center= -7.8D-05, -4.8D-04, 2.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.586994 1 C pz 133 -1.586592 5 C pz
162 1.586015 6 C pz 278 -1.586559 10 C pz
46 -0.786319 2 C pz 104 0.785517 4 C pz
191 -0.785255 7 C pz 249 0.786167 9 C pz
13 0.242460 1 C pz 129 -0.242402 5 C pz
Vector 49 Occ=0.000000D+00 E= 7.843944D-02
MO Center= -4.4D-04, 3.6D-04, -8.6D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.626280 1 C pz 133 -0.626229 5 C pz
162 -0.627384 6 C pz 278 0.627335 10 C pz
46 -0.214300 2 C pz 104 0.213989 4 C pz
191 0.214681 7 C pz 249 -0.214722 9 C pz
13 -0.202653 1 C pz 129 0.202676 5 C pz
Vector 50 Occ=0.000000D+00 E= 8.173826D-02
MO Center= 4.6D-05, -1.8D-05, -4.6D-05, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.915287 12 H s 314 -5.915329 13 H s
344 5.914208 16 H s 354 -5.914583 17 H s
294 -4.656509 11 H s 324 4.655723 14 H s
334 -4.655400 15 H s 364 4.656173 18 H s
45 2.973612 2 C py 103 -2.961071 4 C py
Vector 51 Occ=0.000000D+00 E= 9.100939D-02
MO Center= -9.7D-05, -2.7D-05, 1.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.309290 1 C s 130 -12.304927 5 C s
159 -12.303502 6 C s 275 12.307369 10 C s
73 -11.256051 3 C px 218 -11.260681 8 C px
44 -7.152260 2 C px 102 -7.138444 4 C px
189 -7.156309 7 C px 247 -7.145194 9 C px
Vector 52 Occ=0.000000D+00 E= 1.012128D-01
MO Center= 5.5D-04, -1.0D-03, -2.4D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.696661 1 C s 130 8.697390 5 C s
159 8.699396 6 C s 275 8.698688 10 C s
74 7.244813 3 C py 219 -7.248576 8 C py
45 -5.314960 2 C py 190 5.314138 7 C py
103 -5.220640 4 C py 248 5.218908 9 C py
Vector 53 Occ=0.000000D+00 E= 1.099975D-01
MO Center= 9.5D-05, -6.2D-05, -1.2D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.964963 1 C s 130 9.964989 5 C s
159 9.955154 6 C s 275 9.955134 10 C s
74 4.960094 3 C py 219 -4.954946 8 C py
72 -4.365861 3 C s 217 -4.357075 8 C s
43 -4.246269 2 C s 101 -4.247492 4 C s
Vector 54 Occ=0.000000D+00 E= 1.121270D-01
MO Center= -2.3D-04, -1.7D-04, -9.0D-07, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 5.034912 11 H s 324 -5.034549 14 H s
334 -5.034270 15 H s 364 5.034775 18 H s
73 -4.729890 3 C px 218 -4.729069 8 C px
15 -4.362973 1 C px 160 -4.361422 6 C px
131 -4.268894 5 C px 276 -4.269887 10 C px
Vector 55 Occ=0.000000D+00 E= 1.148298D-01
MO Center= 1.8D-04, 1.1D-03, -3.3D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.931853 1 C s 130 7.933946 5 C s
159 -7.940614 6 C s 275 -7.939350 10 C s
43 6.087953 2 C s 101 6.088934 4 C s
188 -6.086407 7 C s 246 -6.085982 9 C s
304 -4.584542 12 H s 314 -4.583768 13 H s
Vector 56 Occ=0.000000D+00 E= 1.191941D-01
MO Center= -1.5D-04, -6.1D-05, 1.6D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.743261 1 C s 130 20.743880 5 C s
159 -20.744250 6 C s 275 -20.743227 10 C s
72 -16.486690 3 C s 217 16.491643 8 C s
74 10.852612 3 C py 219 10.854716 8 C py
15 -8.207461 1 C px 160 -8.208619 6 C px
Vector 57 Occ=0.000000D+00 E= 1.192390D-01
MO Center= 2.4D-04, 3.2D-05, 1.7D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.921217 1 C pz 133 -0.920744 5 C pz
162 0.920634 6 C pz 278 -0.921365 10 C pz
46 0.523253 2 C pz 104 -0.523752 4 C pz
191 0.523600 7 C pz 249 -0.523319 9 C pz
13 -0.360980 1 C pz 129 0.360934 5 C pz
Vector 58 Occ=0.000000D+00 E= 1.222614D-01
MO Center= -1.4D-04, 2.9D-06, -8.6D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.847703 1 C pz 133 0.847691 5 C pz
162 0.847670 6 C pz 278 0.847605 10 C pz
46 -0.824220 2 C pz 104 -0.824093 4 C pz
191 -0.824411 7 C pz 249 -0.824258 9 C pz
42 0.264652 2 C pz 100 0.264657 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.256665D-01
MO Center= -3.5D-04, 2.6D-04, -5.4D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.845060 1 C s 130 10.844654 5 C s
159 -10.845589 6 C s 275 -10.845308 10 C s
72 -10.243867 3 C s 217 10.247421 8 C s
74 7.559335 3 C py 219 7.561463 8 C py
102 4.673636 4 C px 247 4.673945 9 C px
Vector 60 Occ=0.000000D+00 E= 1.263202D-01
MO Center= -5.4D-04, -2.2D-04, -2.0D-05, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.069342 2 C py 190 -7.069696 7 C py
103 6.995551 4 C py 248 -6.994589 9 C py
74 -6.789084 3 C py 219 6.786273 8 C py
294 -4.955304 11 H s 324 -4.957458 14 H s
334 -4.953573 15 H s 364 -4.954588 18 H s
Vector 61 Occ=0.000000D+00 E= 1.284937D-01
MO Center= 3.5D-04, -2.0D-05, -2.6D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.197792 1 C px 160 -6.194154 6 C px
131 6.141055 5 C px 276 -6.145154 10 C px
45 -5.833258 2 C py 190 5.833136 7 C py
103 5.773188 4 C py 248 -5.771616 9 C py
304 -5.580453 12 H s 314 5.582813 13 H s
Vector 62 Occ=0.000000D+00 E= 1.401982D-01
MO Center= -2.6D-04, 3.1D-05, 1.6D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.333889 1 C pz 133 3.333735 5 C pz
162 -3.333634 6 C pz 278 -3.333871 10 C pz
75 2.692751 3 C pz 220 -2.692609 8 C pz
46 -2.133624 2 C pz 104 -2.133399 4 C pz
191 2.133166 7 C pz 249 2.133555 9 C pz
Vector 63 Occ=0.000000D+00 E= 1.462216D-01
MO Center= -2.4D-05, -4.9D-06, 1.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.794221 3 C pz 220 2.793374 8 C pz
46 -1.849639 2 C pz 104 -1.849948 4 C pz
191 -1.849463 7 C pz 249 -1.849589 9 C pz
17 0.428617 1 C pz 133 0.428784 5 C pz
162 0.428620 6 C pz 278 0.428680 10 C pz
Vector 64 Occ=0.000000D+00 E= 1.465738D-01
MO Center= 1.9D-04, 1.2D-04, -3.7D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.938175 12 H s 314 -8.937480 13 H s
344 -8.936596 16 H s 354 8.937252 17 H s
44 -8.209307 2 C px 189 -8.212176 7 C px
102 -8.026285 4 C px 247 -8.030961 9 C px
14 7.548085 1 C s 130 -7.546094 5 C s
Vector 65 Occ=0.000000D+00 E= 1.556122D-01
MO Center= -2.8D-04, 3.6D-04, 6.3D-06, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.191492 1 C s 130 -13.188873 5 C s
159 -13.186712 6 C s 275 13.189139 10 C s
44 -9.544584 2 C px 189 -9.549752 7 C px
102 -9.342287 4 C px 247 -9.348668 9 C px
73 -9.077658 3 C px 218 -9.083240 8 C px
Vector 66 Occ=0.000000D+00 E= 1.622432D-01
MO Center= 4.5D-05, 3.2D-05, 7.9D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.420251 2 C pz 104 -2.419997 4 C pz
191 -2.419809 7 C pz 249 2.419929 9 C pz
17 -1.315698 1 C pz 133 1.315457 5 C pz
162 1.315434 6 C pz 278 -1.315376 10 C pz
42 -0.316880 2 C pz 100 0.316855 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.626030D-01
MO Center= 4.7D-06, 1.6D-04, 3.1D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.261348 1 C s 130 11.264848 5 C s
159 11.259614 6 C s 275 11.256118 10 C s
72 -6.688755 3 C s 217 -6.688514 8 C s
74 5.691256 3 C py 219 -5.693145 8 C py
43 -5.660868 2 C s 101 -5.660485 4 C s
Vector 68 Occ=0.000000D+00 E= 1.645828D-01
MO Center= -2.7D-04, -2.0D-04, -5.0D-07, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -11.787876 5 C px 276 -11.783412 10 C px
15 11.617911 1 C px 160 11.616031 6 C px
43 6.407665 2 C s 74 -6.378414 3 C py
101 6.410034 4 C s 188 -6.403525 7 C s
219 -6.374785 8 C py 246 -6.401791 9 C s
Vector 69 Occ=0.000000D+00 E= 1.743697D-01
MO Center= 8.4D-06, -1.5D-04, 2.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 5.170325 2 C py 103 -5.180500 4 C py
190 -5.167645 7 C py 248 5.178281 9 C py
304 4.011289 12 H s 314 -4.011201 13 H s
344 4.008902 16 H s 354 -4.009270 17 H s
73 3.440420 3 C px 218 -3.442779 8 C px
Vector 70 Occ=0.000000D+00 E= 1.901523D-01
MO Center= 1.7D-04, -6.4D-05, -3.7D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.062970 12 H s 314 -9.062862 13 H s
344 9.060609 16 H s 354 -9.061175 17 H s
15 8.251832 1 C px 131 8.231512 5 C px
160 -8.243278 6 C px 276 -8.238771 10 C px
294 -7.338253 11 H s 324 7.337020 14 H s
Vector 71 Occ=0.000000D+00 E= 1.983564D-01
MO Center= 1.1D-04, 1.9D-05, 2.7D-07, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.852493 1 C s 130 24.850959 5 C s
159 24.845786 6 C s 275 24.846841 10 C s
72 -20.761366 3 C s 217 -20.757016 8 C s
43 -18.011963 2 C s 101 -18.015494 4 C s
188 -18.017186 7 C s 246 -18.013939 9 C s
Vector 72 Occ=0.000000D+00 E= 2.035225D-01
MO Center= -1.1D-03, -7.6D-06, -3.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.256408 1 C pz 133 -5.257945 5 C pz
162 5.257642 6 C pz 278 -5.256092 10 C pz
46 -4.630680 2 C pz 104 4.632775 4 C pz
191 -4.632158 7 C pz 249 4.630166 9 C pz
42 0.340271 2 C pz 100 -0.340665 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.079625D-01
MO Center= 1.1D-03, -5.8D-05, -1.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 7.704189 3 C pz 220 -7.703891 8 C pz
46 -3.560455 2 C pz 104 -3.556715 4 C pz
191 3.556376 7 C pz 249 3.560263 9 C pz
17 2.714988 1 C pz 133 2.710629 5 C pz
162 -2.710463 6 C pz 278 -2.714891 10 C pz
Vector 74 Occ=0.000000D+00 E= 2.145363D-01
MO Center= -9.9D-04, -2.6D-04, 4.7D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.577854 3 C px 218 -12.580248 8 C px
44 -8.559503 2 C px 102 -8.561076 4 C px
247 8.578613 9 C px 189 8.529625 7 C px
131 7.838028 5 C px 276 -7.823126 10 C px
15 7.781383 1 C px 160 -7.795678 6 C px
Vector 75 Occ=0.000000D+00 E= 2.150412D-01
MO Center= -6.2D-05, 6.5D-05, 1.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.644648 1 C s 130 18.648792 5 C s
159 18.643917 6 C s 275 18.640284 10 C s
74 15.250428 3 C py 219 -15.249747 8 C py
43 -12.771250 2 C s 101 -12.771557 4 C s
188 -12.774156 7 C s 246 -12.773353 9 C s
Vector 76 Occ=0.000000D+00 E= 2.162910D-01
MO Center= 5.3D-05, 1.5D-04, -4.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 13.394611 3 C pz 220 -13.394346 8 C pz
46 -4.466712 2 C pz 104 -4.467069 4 C pz
191 4.466987 7 C pz 249 4.466523 9 C pz
17 1.630130 1 C pz 133 1.630617 5 C pz
162 -1.630602 6 C pz 278 -1.630104 10 C pz
Vector 77 Occ=0.000000D+00 E= 2.327124D-01
MO Center= 6.2D-05, 7.1D-05, 5.1D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.380095 1 C s 130 46.383511 5 C s
159 -46.395005 6 C s 275 -46.384678 10 C s
43 27.245137 2 C s 101 27.243830 4 C s
188 -27.245090 7 C s 246 -27.241971 9 C s
16 22.187164 1 C py 132 22.141651 5 C py
Vector 78 Occ=0.000000D+00 E= 2.378906D-01
MO Center= 5.5D-04, 2.4D-04, -5.7D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 19.067171 3 C px 218 19.072641 8 C px
14 -14.515653 1 C s 130 14.548583 5 C s
159 14.545951 6 C s 275 -14.514793 10 C s
44 6.335518 2 C px 189 6.355507 7 C px
102 6.199770 4 C px 247 6.191917 9 C px
Vector 79 Occ=0.000000D+00 E= 2.396139D-01
MO Center= -9.8D-04, 1.1D-03, -2.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.501844 1 C s 130 29.477747 5 C s
159 29.484886 6 C s 275 29.508851 10 C s
43 -15.414258 2 C s 72 -15.411363 3 C s
101 -15.427088 4 C s 188 -15.447448 7 C s
217 -15.436890 8 C s 246 -15.435185 9 C s
Vector 80 Occ=0.000000D+00 E= 2.435731D-01
MO Center= 4.2D-04, 6.6D-05, 3.3D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.611851 1 C s 130 -19.620105 5 C s
159 -19.613776 6 C s 275 19.609551 10 C s
44 -18.381227 2 C px 102 -18.310209 4 C px
189 -18.391976 7 C px 247 -18.315486 9 C px
73 -14.354550 3 C px 218 -14.365148 8 C px
Vector 81 Occ=0.000000D+00 E= 2.477902D-01
MO Center= -2.0D-04, -1.1D-03, -2.1D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.697623 3 C s 217 -27.680327 8 C s
74 -24.619974 3 C py 219 -24.610070 8 C py
44 23.219468 2 C px 102 -23.298104 4 C px
189 23.222296 7 C px 247 -23.266233 9 C px
16 22.342567 1 C py 161 22.348523 6 C py
Vector 82 Occ=0.000000D+00 E= 2.599109D-01
MO Center= -5.1D-04, 1.9D-06, 2.3D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 23.468371 1 C py 161 23.482909 6 C py
132 23.001472 5 C py 277 22.986219 10 C py
74 -21.265259 3 C py 219 -21.264516 8 C py
72 20.801888 3 C s 217 -20.800203 8 C s
44 20.377196 2 C px 189 20.390515 7 C px
Vector 83 Occ=0.000000D+00 E= 2.743012D-01
MO Center= -3.2D-05, 3.1D-04, 6.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.390770 1 C s 130 -54.392448 5 C s
159 -54.376199 6 C s 275 54.389504 10 C s
44 -39.872591 2 C px 102 -39.860022 4 C px
189 -39.895185 7 C px 247 -39.886006 9 C px
73 -39.039433 3 C px 218 -39.061499 8 C px
Vector 84 Occ=0.000000D+00 E= 2.794561D-01
MO Center= -4.7D-04, -2.6D-04, -9.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.396509 3 C s 217 -52.376287 8 C s
74 -48.627459 3 C py 219 -48.618354 8 C py
44 45.597801 2 C px 102 -45.627656 4 C px
189 45.615275 7 C px 247 -45.578885 9 C px
16 42.407921 1 C py 161 42.430149 6 C py
Vector 85 Occ=0.000000D+00 E= 2.830183D-01
MO Center= -3.7D-04, 1.1D-03, -1.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.113168 1 C s 130 19.103934 5 C s
159 19.128141 6 C s 275 19.137699 10 C s
72 -12.481263 3 C s 217 -12.530089 8 C s
43 -11.056318 2 C s 101 -11.064563 4 C s
188 -11.087497 7 C s 246 -11.079676 9 C s
Vector 86 Occ=0.000000D+00 E= 2.927528D-01
MO Center= -2.6D-04, 6.7D-04, 5.5D-06, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.808733 1 C s 130 -26.808554 5 C s
159 -26.803781 6 C s 275 26.803854 10 C s
44 -25.945178 2 C px 189 -25.953413 7 C px
102 -25.643564 4 C px 247 -25.651113 9 C px
43 15.135104 2 C s 101 -15.143223 4 C s
Vector 87 Occ=0.000000D+00 E= 2.979766D-01
MO Center= 2.0D-04, -3.5D-04, -7.3D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.748442 2 C py 190 -9.740057 7 C py
103 -9.572839 4 C py 248 9.563835 9 C py
73 -7.144358 3 C px 218 7.131371 8 C px
304 6.710231 12 H s 314 -6.710380 13 H s
344 6.703296 16 H s 354 -6.703300 17 H s
Vector 88 Occ=0.000000D+00 E= 3.101133D-01
MO Center= -4.2D-04, -1.4D-04, 2.4D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.233702 1 C px 131 12.189591 5 C px
160 -12.236996 6 C px 276 -12.185295 10 C px
294 -7.144129 11 H s 324 7.147733 14 H s
334 -7.147068 15 H s 364 7.145500 18 H s
45 -6.878828 2 C py 190 6.873132 7 C py
Vector 89 Occ=0.000000D+00 E= 3.176508D-01
MO Center= 4.7D-04, 3.0D-03, -5.0D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -29.697952 3 C s 217 29.697983 8 C s
14 27.564687 1 C s 130 27.563823 5 C s
159 -27.551373 6 C s 275 -27.551249 10 C s
74 22.149244 3 C py 219 22.166518 8 C py
15 -16.772079 1 C px 131 16.821157 5 C px
Vector 90 Occ=0.000000D+00 E= 3.182785D-01
MO Center= 3.3D-04, -3.6D-03, 1.6D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.935304 2 C py 103 8.955830 4 C py
190 -8.916224 7 C py 248 -8.940293 9 C py
74 -7.732044 3 C py 219 7.668927 8 C py
132 -6.390587 5 C py 277 6.407740 10 C py
16 -6.239316 1 C py 161 6.254737 6 C py
Vector 91 Occ=0.000000D+00 E= 3.434631D-01
MO Center= -2.6D-06, -1.1D-04, 1.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.481104 2 C px 189 7.483572 7 C px
102 7.323857 4 C px 247 7.327645 9 C px
14 -6.101858 1 C s 130 6.094630 5 C s
159 6.098245 6 C s 275 -6.092728 10 C s
132 -6.011130 5 C py 277 -6.014450 10 C py
Vector 92 Occ=0.000000D+00 E= 3.469931D-01
MO Center= -2.5D-03, 8.1D-05, -1.4D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.226150 12 H s 314 -7.234948 13 H s
344 7.234323 16 H s 354 -7.225386 17 H s
103 -6.889547 4 C py 248 6.870000 9 C py
45 6.742018 2 C py 190 -6.763555 7 C py
73 6.593404 3 C px 218 -6.588773 8 C px
Vector 93 Occ=0.000000D+00 E= 3.478761D-01
MO Center= 2.9D-03, -4.4D-05, 2.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.158911 1 C py 132 19.228050 5 C py
161 19.160859 6 C py 277 19.219247 10 C py
43 17.882296 2 C s 101 17.863732 4 C s
188 -17.859032 7 C s 246 -17.882162 9 C s
14 16.149506 1 C s 130 16.114025 5 C s
Vector 94 Occ=0.000000D+00 E= 3.573955D-01
MO Center= 2.7D-04, -2.0D-04, -4.0D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.623228 1 C s 130 11.626097 5 C s
159 11.626648 6 C s 275 11.625488 10 C s
72 -10.926339 3 C s 217 -10.920968 8 C s
43 -8.958153 2 C s 101 -8.958476 4 C s
188 -8.951392 7 C s 246 -8.950197 9 C s
Vector 95 Occ=0.000000D+00 E= 3.695126D-01
MO Center= 3.1D-04, -1.2D-04, -9.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.858712 2 C py 190 3.859783 7 C py
103 -3.830596 4 C py 248 -3.831886 9 C py
39 3.189457 2 C s 97 -3.189543 4 C s
184 -3.188271 7 C s 242 3.187930 9 C s
69 -2.780545 3 C px 214 -2.779604 8 C px
Vector 96 Occ=0.000000D+00 E= 4.130858D-01
MO Center= 2.3D-04, -3.8D-04, 8.8D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.316553 3 C py 219 -10.322662 8 C py
68 -7.690320 3 C s 213 -7.690047 8 C s
45 -6.341158 2 C py 103 -6.325688 4 C py
190 6.341016 7 C py 248 6.324917 9 C py
14 3.432293 1 C s 130 3.437568 5 C s
Vector 97 Occ=0.000000D+00 E= 4.305552D-01
MO Center= 1.6D-04, 2.6D-04, -8.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.339624 3 C s 217 -9.341526 8 C s
14 -8.427960 1 C s 130 -8.425926 5 C s
159 8.426086 6 C s 275 8.424609 10 C s
74 -8.174469 3 C py 219 -8.172086 8 C py
15 4.734247 1 C px 131 -4.741569 5 C px
Vector 98 Occ=0.000000D+00 E= 4.444937D-01
MO Center= 4.4D-04, 6.7D-05, -3.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.421783 1 C s 130 11.432095 5 C s
159 11.426375 6 C s 275 11.416064 10 C s
102 5.038491 4 C px 247 -5.021863 9 C px
44 -4.980504 2 C px 189 4.979265 7 C px
74 4.902036 3 C py 219 -4.891533 8 C py
Vector 99 Occ=0.000000D+00 E= 4.460363D-01
MO Center= 3.9D-04, -1.9D-04, 1.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.362476 1 C s 130 -20.356734 5 C s
159 -20.353161 6 C s 275 20.360266 10 C s
73 -18.721329 3 C px 218 -18.728098 8 C px
44 -14.752658 2 C px 102 -14.772957 4 C px
189 -14.758775 7 C px 247 -14.786474 9 C px
Vector 100 Occ=0.000000D+00 E= 4.483957D-01
MO Center= 3.8D-04, -3.8D-05, -1.5D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.327910 3 C dxz 229 0.327908 8 C dxz
115 -0.315780 4 C dyz 260 -0.315830 9 C dyz
57 0.313639 2 C dyz 202 0.313544 7 C dyz
26 -0.258345 1 C dxz 171 -0.258248 6 C dxz
142 -0.251749 5 C dxz 287 -0.251852 10 C dxz
Vector 101 Occ=0.000000D+00 E= 4.523812D-01
MO Center= -1.3D-03, -8.1D-05, -1.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.551415 3 C s 213 5.552336 8 C s
10 -4.200291 1 C s 126 -4.203762 5 C s
155 -4.202633 6 C s 271 -4.198870 10 C s
14 3.437860 1 C s 275 3.439521 10 C s
130 3.419331 5 C s 159 3.421026 6 C s
Vector 102 Occ=0.000000D+00 E= 4.691224D-01
MO Center= -8.2D-05, 2.3D-04, -1.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.905713 2 C s 97 -5.906067 4 C s
184 5.905910 7 C s 242 -5.905177 9 C s
73 -4.039470 3 C px 218 4.046705 8 C px
69 -3.322855 3 C px 214 3.322519 8 C px
304 3.090949 12 H s 314 -3.090975 13 H s
Vector 103 Occ=0.000000D+00 E= 4.805940D-01
MO Center= -1.6D-04, -4.4D-04, 3.3D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.785387 3 C pz 220 0.785874 8 C pz
46 -0.570224 2 C pz 104 -0.570052 4 C pz
191 -0.570248 7 C pz 249 -0.570175 9 C pz
42 0.396989 2 C pz 100 0.396915 4 C pz
187 0.396701 7 C pz 245 0.396695 9 C pz
Vector 104 Occ=0.000000D+00 E= 4.811423D-01
MO Center= 6.5D-05, -3.9D-06, 4.9D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -7.804622 2 C px 189 -7.808002 7 C px
102 -7.683300 4 C px 247 -7.687754 9 C px
14 7.198032 1 C s 130 -7.197994 5 C s
159 -7.195558 6 C s 275 7.197428 10 C s
73 -7.131746 3 C px 218 -7.134709 8 C px
Vector 105 Occ=0.000000D+00 E= 4.892103D-01
MO Center= -9.0D-04, 3.6D-04, -1.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -11.015237 5 C px 276 -11.010924 10 C px
15 10.819153 1 C px 160 10.820264 6 C px
72 10.476498 3 C s 217 -10.475705 8 C s
74 -9.717456 3 C py 219 -9.721207 8 C py
102 -7.998487 4 C px 247 -7.991953 9 C px
Vector 106 Occ=0.000000D+00 E= 5.049943D-01
MO Center= -2.1D-04, 9.9D-04, -2.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.362645 1 C s 130 17.367264 5 C s
159 -17.371874 6 C s 275 -17.369599 10 C s
43 11.233563 2 C s 101 11.234608 4 C s
188 -11.237493 7 C s 246 -11.236747 9 C s
16 9.320221 1 C py 132 9.365929 5 C py
center of mass
--------------
x = 0.00000096 y = -0.00000017 z = 0.00000128
moments of inertia (a.u.)
------------------
575.159276490783 -13.760878529544 -9.701486320647
-13.760878529544 1457.304438639980 2.873558739711
-9.701486320647 2.873558739711 2032.303954944033
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000
1 1 0 0 -0.000128 -0.000064 -0.000064 0.000000
1 0 1 0 0.000378 0.000189 0.000189 -0.000000
1 0 0 1 -0.000027 -0.000014 -0.000014 0.000000
2 2 0 0 -38.804321 -429.281508 -429.281508 819.758695
2 1 1 0 0.002624 -3.725201 -3.725201 7.453025
2 1 0 1 0.059826 -2.699628 -2.699628 5.459083
2 0 2 0 -38.925584 -190.487749 -190.487749 342.049914
2 0 1 1 -0.045422 0.834385 0.834385 -1.714192
2 0 0 2 -47.726086 -23.885769 -23.885769 0.045451
Task times cpu: 71.0s wall: 72.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=C10H8 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 1.635
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 6.000 1.635
9 6.000 1.635
10 6.000 1.635
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 4.60309413 -1.26317561 0.03741252 1.635
2 2.38623579 -2.60458060 0.02947000 1.635
3 0.02098860 -1.34953420 0.00710320 1.635
4 -2.30411514 -2.67766953 -0.00169725 1.635
5 -4.56167251 -1.40594819 -0.02333839 1.635
6 -4.60325404 1.26312914 -0.03734882 1.635
7 -2.38630310 2.60469665 -0.02941764 1.635
8 -0.02094820 1.34957655 -0.00710187 1.635
9 2.30426326 2.67769676 0.00162111 1.635
10 4.56173181 1.40580535 0.02332461 1.635
11 6.39509672 -2.24561958 0.05453154 1.172
12 2.41614637 -4.64972143 0.04026978 1.172
13 -2.27046478 -4.72277257 0.00894380 1.172
14 -6.32234722 -2.44375735 -0.02978992 1.172
15 -6.39539080 2.24553721 -0.05441683 1.172
16 -2.41627226 4.64996220 -0.04022121 1.172
17 2.27068850 4.72289240 -0.00920135 1.172
18 6.32241975 2.44350113 0.02971944 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 44, 0 ) 0
2 ( 46, 0 ) 0
3 ( 28, 0 ) 0
4 ( 46, 0 ) 0
5 ( 44, 0 ) 0
6 ( 44, 0 ) 0
7 ( 46, 0 ) 0
8 ( 28, 0 ) 0
9 ( 46, 0 ) 0
10 ( 44, 0 ) 0
11 ( 69, 0 ) 0
12 ( 64, 0 ) 0
13 ( 64, 0 ) 0
14 ( 68, 0 ) 0
15 ( 69, 0 ) 0
16 ( 64, 0 ) 0
17 ( 64, 0 ) 0
18 ( 68, 0 ) 0
number of -cosmo- surface points = 946
molecular surface = 161.604 angstrom**2
molecular volume = 77.748 angstrom**3
G(cav/disp) = 1.668 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 18
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 370
number of shells: 158
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 850
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 7 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.61599E-07
Largest S eigenvalue : 7.86698E-06
!! The overlap matrix has 7 vectors deemed linearly dependent with
eigenvalues:
1.62D-07 5.36D-07 1.16D-06 1.95D-06 2.74D-06 2.95D-06 7.87D-06
Loading old vectors from job with title :
swnc: ecb theory=dft xc=b3lyp formula=C10H8 charge=0 mult=1 machinejob:cascade
Time after variat. SCF: 73.1
Time prior to 1st pass: 73.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62223418
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -386.0096770552 -8.45D+02 7.69D-07 3.59D-08 77.0
d= 0,ls=0.0,diis 2 -386.0096770434 1.17D-08 1.45D-06 1.23D-07 80.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62219522
Stack Space remaining (MW): 62.26 62256772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -386.0157950468 -6.12D-03 8.23D-04 4.69D-03 87.3
d= 0,ls=0.0,diis 2 -386.0169005838 -1.11D-03 1.37D-04 1.92D-03 93.7
d= 0,ls=0.0,diis 3 -386.0171404878 -2.40D-04 6.27D-05 2.53D-04 100.2
d= 0,ls=0.0,diis 4 -386.0171718775 -3.14D-05 1.03D-05 3.62D-05 106.6
d= 0,ls=0.0,diis 5 -386.0171759603 -4.08D-06 3.19D-06 2.15D-06 113.0
d= 0,ls=0.0,diis 6 -386.0171762055 -2.45D-07 8.13D-07 3.06D-07 119.5
Total DFT energy = -386.017176205470
One electron energy = -1429.738348265515
Coulomb energy = 641.437145194249
Exchange-Corr. energy = -57.344254346054
Nuclear repulsion energy = 458.788065687912
Numeric. integr. density = 67.999978729452
Total iterative time = 46.4s
COSMO solvation results
-----------------------
gas phase energy = -386.0096770434
sol phase energy = -386.0171762055
(electrostatic) solvation energy = 0.0074991620 ( 4.71 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.018510D+01
MO Center= 1.6D+00, -9.7D-03, 1.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.352817 1 C s 262 -0.337198 10 C s
2 0.282670 1 C s 263 -0.270158 10 C s
Vector 11 Occ=2.000000D+00 E=-8.891136D-01
MO Center= 3.6D-04, -1.8D-04, 3.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.232201 3 C s 209 0.232167 8 C s
Vector 12 Occ=2.000000D+00 E=-8.354040D-01
MO Center= -1.6D-04, -1.4D-04, 1.9D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.202637 1 C s 122 -0.202675 5 C s
151 -0.202625 6 C s 267 0.202650 10 C s
Vector 13 Occ=2.000000D+00 E=-7.861432D-01
MO Center= 1.9D-04, 1.2D-04, -2.2D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.211114 2 C s 93 0.211071 4 C s
180 -0.211099 7 C s 238 -0.211115 9 C s
64 0.173543 3 C s 209 -0.173564 8 C s
Vector 14 Occ=2.000000D+00 E=-7.538202D-01
MO Center= -1.2D-04, -7.5D-05, 2.5D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.212430 3 C s 209 -0.212451 8 C s
6 0.204408 1 C s 122 0.204489 5 C s
151 0.204401 6 C s 267 0.204443 10 C s
Vector 15 Occ=2.000000D+00 E=-7.315487D-01
MO Center= -9.5D-05, 6.0D-05, -2.3D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.204949 2 C s 93 -0.204988 4 C s
180 0.204984 7 C s 238 -0.204967 9 C s
Vector 16 Occ=2.000000D+00 E=-6.369394D-01
MO Center= 6.2D-05, 5.6D-06, 1.4D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.170219 2 C s 93 -0.170210 4 C s
180 -0.170221 7 C s 238 0.170231 9 C s
Vector 17 Occ=2.000000D+00 E=-6.233072D-01
MO Center= -1.5D-05, -1.2D-05, 1.3D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.178639 1 C s 122 0.178520 5 C s
151 -0.178652 6 C s 267 -0.178526 10 C s
64 -0.166289 3 C s 209 0.166322 8 C s
Vector 18 Occ=2.000000D+00 E=-6.065145D-01
MO Center= 1.0D-05, -1.4D-05, -6.3D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.153377 2 C s 93 0.153400 4 C s
180 0.153396 7 C s 238 0.153403 9 C s
Vector 19 Occ=2.000000D+00 E=-5.253660D-01
MO Center= 3.0D-04, -2.1D-04, -1.4D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.100597 4 C py 240 -0.100588 9 C py
37 0.099084 2 C py 124 -0.099320 5 C py
182 0.099058 7 C py 269 -0.099290 10 C py
8 0.097967 1 C py 153 0.097924 6 C py
302 -0.092593 12 H s 312 0.092618 13 H s
Vector 20 Occ=2.000000D+00 E=-5.191970D-01
MO Center= -1.0D-04, 9.0D-05, -9.2D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.142635 1 C s 122 -0.142611 5 C s
151 0.142645 6 C s 267 -0.142600 10 C s
Vector 21 Occ=2.000000D+00 E=-5.054844D-01
MO Center= -5.7D-05, -1.1D-04, 3.2D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.140351 5 C px 268 0.140333 10 C px
7 0.139226 1 C px 152 -0.139208 6 C px
Vector 22 Occ=2.000000D+00 E=-4.551227D-01
MO Center= 6.6D-05, -1.6D-04, -1.1D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.154945 3 C s 209 -0.155023 8 C s
Vector 23 Occ=2.000000D+00 E=-4.531972D-01
MO Center= -6.6D-05, 3.4D-04, 1.1D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.165264 3 C py 211 -0.165303 8 C py
Vector 24 Occ=2.000000D+00 E=-4.294261D-01
MO Center= -2.0D-04, 4.7D-05, -6.9D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.150457 3 C px 210 0.150395 8 C px
Vector 25 Occ=2.000000D+00 E=-4.267874D-01
MO Center= 1.7D-04, -4.9D-05, -8.7D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.160319 2 C py 95 -0.160519 4 C py
182 -0.160297 7 C py 240 0.160519 9 C py
Vector 26 Occ=2.000000D+00 E=-4.096125D-01
MO Center= -2.1D-04, 4.7D-05, 2.9D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146267 1 C px 123 -0.145758 5 C px
152 0.146287 6 C px 268 -0.145753 10 C px
Vector 27 Occ=2.000000D+00 E=-4.089918D-01
MO Center= 2.1D-04, -1.3D-04, 4.7D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.169171 3 C pz 212 0.169151 8 C pz
Vector 28 Occ=2.000000D+00 E=-3.785496D-01
MO Center= -9.9D-05, 9.5D-05, -3.7D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.158875 1 C py 124 -0.159593 5 C py
153 0.158883 6 C py 269 -0.159580 10 C py
Vector 29 Occ=2.000000D+00 E=-3.502431D-01
MO Center= -7.3D-07, 9.9D-05, 1.5D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.147034 2 C px 181 -0.147054 7 C px
65 -0.146206 3 C px 94 0.146704 4 C px
210 0.146220 8 C px 239 -0.146727 9 C px
Vector 30 Occ=2.000000D+00 E=-3.458751D-01
MO Center= -9.2D-05, -7.4D-05, 6.2D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.160254 1 C pz 125 -0.160274 5 C pz
154 -0.160247 6 C pz 270 0.160266 10 C pz
Vector 31 Occ=2.000000D+00 E=-3.404403D-01
MO Center= -4.8D-05, 4.9D-05, -6.3D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.180347 3 C py 211 -0.180348 8 C py
Vector 32 Occ=2.000000D+00 E=-3.031144D-01
MO Center= 6.6D-05, 1.5D-04, 9.6D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.157598 2 C pz 96 0.157580 4 C pz
183 -0.157604 7 C pz 241 -0.157602 9 C pz
Vector 33 Occ=2.000000D+00 E=-2.622889D-01
MO Center= -1.3D-04, -1.3D-05, 4.9D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.179772 3 C pz 212 0.179780 8 C pz
9 -0.159263 1 C pz 125 -0.159308 5 C pz
154 -0.159270 6 C pz 270 -0.159292 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.343748D-01
MO Center= -6.4D-05, 7.1D-05, 2.3D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.171174 2 C pz 96 -0.171182 4 C pz
183 0.171187 7 C pz 241 -0.171182 9 C pz
42 0.156024 2 C pz 100 -0.156033 4 C pz
187 0.156043 7 C pz 245 -0.156034 9 C pz
Vector 35 Occ=0.000000D+00 E=-5.856291D-02
MO Center= -1.3D-04, 8.4D-05, 3.9D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.242868 2 C pz 100 -0.242901 4 C pz
187 -0.242905 7 C pz 245 0.242890 9 C pz
46 0.239730 2 C pz 104 -0.239777 4 C pz
191 -0.239762 7 C pz 249 0.239757 9 C pz
38 0.176739 2 C pz 96 -0.176762 4 C pz
Vector 36 Occ=0.000000D+00 E=-3.170150D-02
MO Center= -1.7D-04, -1.1D-05, 5.7D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.456877 3 C pz 220 -0.456882 8 C pz
17 -0.313470 1 C pz 133 -0.313463 5 C pz
162 0.313498 6 C pz 278 0.313423 10 C pz
71 0.263387 3 C pz 216 -0.263397 8 C pz
13 -0.256580 1 C pz 129 -0.256571 5 C pz
Vector 37 Occ=0.000000D+00 E=-7.104826D-03
MO Center= -7.3D-05, -2.7D-06, -6.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.001521 1 C s 130 3.001447 5 C s
159 3.001486 6 C s 275 3.001609 10 C s
74 2.520403 3 C py 219 -2.520761 8 C py
45 -1.706060 2 C py 190 1.706161 7 C py
103 -1.677102 4 C py 248 1.677024 9 C py
Vector 38 Occ=0.000000D+00 E=-1.406319D-03
MO Center= 1.3D-04, 1.4D-04, 6.0D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.601169 2 C pz 104 0.601176 4 C pz
191 0.601173 7 C pz 249 0.601278 9 C pz
75 -0.555994 3 C pz 220 -0.556057 8 C pz
42 0.234255 2 C pz 71 -0.233906 3 C pz
100 0.234244 4 C pz 187 0.234242 7 C pz
Vector 39 Occ=0.000000D+00 E= 4.540920D-03
MO Center= -1.6D-05, 6.6D-05, -8.2D-06, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.453781 3 C px 218 2.454218 8 C px
294 -2.133011 11 H s 324 2.133749 14 H s
334 2.132968 15 H s 364 -2.133870 18 H s
15 1.610336 1 C px 160 1.610584 6 C px
131 1.588508 5 C px 276 1.588932 10 C px
Vector 40 Occ=0.000000D+00 E= 8.227829D-03
MO Center= -5.4D-05, 1.4D-04, -3.3D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -1.719317 12 H s 314 -1.719354 13 H s
344 1.719516 16 H s 354 1.719309 17 H s
131 -1.675699 5 C px 276 -1.675308 10 C px
15 1.662686 1 C px 160 1.662592 6 C px
74 -1.583716 3 C py 219 -1.583617 8 C py
Vector 41 Occ=0.000000D+00 E= 2.624205D-02
MO Center= -6.5D-05, 9.6D-05, -3.5D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.034005 3 C py 219 3.034432 8 C py
45 3.009473 2 C py 190 -3.009507 7 C py
103 2.981062 4 C py 248 -2.980810 9 C py
304 2.570440 12 H s 314 2.561283 13 H s
344 2.570439 16 H s 354 2.560933 17 H s
Vector 42 Occ=0.000000D+00 E= 2.664153D-02
MO Center= -1.1D-04, 1.6D-05, -2.1D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 2.810990 11 H s 324 -2.800792 14 H s
334 2.810651 15 H s 364 -2.800446 18 H s
15 -2.415115 1 C px 160 2.414529 6 C px
131 -2.388192 5 C px 276 2.388429 10 C px
314 -2.133521 13 H s 354 -2.133877 17 H s
Vector 43 Occ=0.000000D+00 E= 4.188003D-02
MO Center= -3.6D-05, 1.2D-04, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.430710 3 C py 219 -2.429994 8 C py
14 2.168592 1 C s 130 2.168550 5 C s
159 2.167462 6 C s 275 2.167536 10 C s
43 -1.907223 2 C s 101 -1.907527 4 C s
188 -1.907893 7 C s 246 -1.907474 9 C s
Vector 44 Occ=0.000000D+00 E= 4.815895D-02
MO Center= 6.0D-05, -1.1D-04, -8.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.350171 2 C pz 104 0.350132 4 C pz
191 0.349963 7 C pz 249 0.349904 9 C pz
75 -0.341038 3 C pz 220 -0.340593 8 C pz
17 0.263379 1 C pz 133 0.263587 5 C pz
162 0.263465 6 C pz 278 0.263696 10 C pz
Vector 45 Occ=0.000000D+00 E= 4.967642D-02
MO Center= 4.3D-05, -3.5D-04, -1.0D-05, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -4.956611 11 H s 324 -4.956575 14 H s
334 4.955444 15 H s 364 4.956493 18 H s
72 4.818918 3 C s 217 -4.820068 8 C s
15 4.634706 1 C px 160 4.634187 6 C px
131 -4.608632 5 C px 276 -4.608153 10 C px
Vector 46 Occ=0.000000D+00 E= 5.251978D-02
MO Center= 1.2D-04, 1.8D-04, -2.8D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.112824 12 H s 314 -5.111821 13 H s
344 -5.112228 16 H s 354 5.111865 17 H s
14 3.856385 1 C s 130 -3.857543 5 C s
159 -3.855339 6 C s 275 3.857427 10 C s
103 -3.589370 4 C py 248 -3.589322 9 C py
Vector 47 Occ=0.000000D+00 E= 6.536331D-02
MO Center= 9.3D-05, 7.3D-05, 3.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 4.135541 3 C pz 220 -4.135366 8 C pz
46 -2.235356 2 C pz 104 -2.235620 4 C pz
191 2.235545 7 C pz 249 2.235234 9 C pz
17 0.817805 1 C pz 133 0.818282 5 C pz
162 -0.818365 6 C pz 278 -0.817608 10 C pz
Vector 48 Occ=0.000000D+00 E= 7.066014D-02
MO Center= -1.4D-04, -5.5D-04, 2.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.456749 1 C pz 133 -1.456106 5 C pz
162 1.455662 6 C pz 278 -1.456066 10 C pz
46 -0.717307 2 C pz 104 0.715979 4 C pz
191 -0.715846 7 C pz 249 0.716962 9 C pz
13 0.270722 1 C pz 129 -0.270645 5 C pz
Vector 49 Occ=0.000000D+00 E= 7.176747D-02
MO Center= -7.6D-05, 4.8D-04, 3.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.583201 1 C pz 133 -0.583492 5 C pz
162 -0.584382 6 C pz 278 0.584660 10 C pz
13 -0.193983 1 C pz 129 0.193964 5 C pz
158 0.193779 6 C pz 274 -0.193741 10 C pz
Vector 50 Occ=0.000000D+00 E= 8.216926D-02
MO Center= -4.2D-06, 3.0D-05, -2.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.849857 1 C s 130 -10.848410 5 C s
159 -10.846388 6 C s 275 10.848361 10 C s
73 -9.089328 3 C px 218 -9.093083 8 C px
44 -6.237577 2 C px 102 -6.225493 4 C px
189 -6.241896 7 C px 247 -6.230857 9 C px
Vector 51 Occ=0.000000D+00 E= 8.546917D-02
MO Center= 6.8D-05, -2.4D-04, -4.0D-05, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.995132 12 H s 314 -5.994716 13 H s
344 5.993294 16 H s 354 -5.993208 17 H s
294 -4.771071 11 H s 324 4.769853 14 H s
334 -4.769434 15 H s 364 4.770035 18 H s
45 3.026625 2 C py 103 -3.015482 4 C py
Vector 52 Occ=0.000000D+00 E= 1.027131D-01
MO Center= -2.9D-04, 1.5D-04, -4.0D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.360210 1 C s 130 10.361044 5 C s
159 10.365992 6 C s 275 10.365561 10 C s
74 8.433448 3 C py 219 -8.437241 8 C py
45 -5.884613 2 C py 190 5.885227 7 C py
103 -5.773338 4 C py 248 5.773757 9 C py
Vector 53 Occ=0.000000D+00 E= 1.117334D-01
MO Center= -2.7D-05, -1.2D-04, 1.6D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.253774 1 C s 130 12.254089 5 C s
159 -12.248765 6 C s 275 -12.245689 10 C s
43 6.550365 2 C s 72 -6.581721 3 C s
101 6.550225 4 C s 188 -6.554953 7 C s
217 6.581205 8 C s 246 -6.553678 9 C s
Vector 54 Occ=0.000000D+00 E= 1.133694D-01
MO Center= 7.7D-04, 1.4D-04, 9.2D-06, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 6.706113 3 C px 218 6.707787 8 C px
294 -5.113086 11 H s 324 5.107260 14 H s
334 5.104498 15 H s 364 -5.116330 18 H s
160 4.924321 6 C px 15 4.897029 1 C px
131 4.844554 5 C px 276 4.817256 10 C px
Vector 55 Occ=0.000000D+00 E= 1.134064D-01
MO Center= -8.6D-04, 1.0D-03, -4.8D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.107254 1 C s 130 9.098502 5 C s
159 9.094227 6 C s 275 9.103261 10 C s
72 -4.405652 3 C s 217 -4.397206 8 C s
43 -4.217427 2 C s 74 4.235449 3 C py
101 -4.212835 4 C s 188 -4.209360 7 C s
Vector 56 Occ=0.000000D+00 E= 1.148251D-01
MO Center= 3.2D-05, 3.3D-06, 3.1D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.929155 1 C pz 133 -0.929865 5 C pz
162 0.929052 6 C pz 278 -0.929766 10 C pz
46 0.532051 2 C pz 104 -0.531478 4 C pz
191 0.532083 7 C pz 249 -0.531662 9 C pz
13 -0.348926 1 C pz 129 0.349108 5 C pz
Vector 57 Occ=0.000000D+00 E= 1.168500D-01
MO Center= -4.7D-05, 3.1D-05, 2.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.782438 1 C pz 133 0.781798 5 C pz
162 0.782518 6 C pz 278 0.781841 10 C pz
46 -0.525878 2 C pz 104 -0.526565 4 C pz
191 -0.526020 7 C pz 249 -0.526601 9 C pz
75 -0.452833 3 C pz 220 -0.452585 8 C pz
Vector 58 Occ=0.000000D+00 E= 1.189541D-01
MO Center= -1.1D-04, -2.3D-04, -2.8D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.133014 3 C s 217 -7.134452 8 C s
15 6.541640 1 C px 131 -6.572634 5 C px
160 6.541899 6 C px 276 -6.571214 10 C px
74 -6.349806 3 C py 219 -6.350913 8 C py
14 -5.849441 1 C s 130 -5.846480 5 C s
Vector 59 Occ=0.000000D+00 E= 1.270850D-01
MO Center= -1.4D-03, 3.8D-03, -3.9D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.711304 1 C s 130 19.711265 5 C s
159 -19.722544 6 C s 275 -19.722674 10 C s
72 -16.290466 3 C s 217 16.304111 8 C s
74 10.894158 3 C py 219 10.912410 8 C py
15 -6.638158 1 C px 160 -6.655335 6 C px
Vector 60 Occ=0.000000D+00 E= 1.284680D-01
MO Center= 3.9D-05, -4.6D-03, 7.2D-06, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.872981 2 C py 190 -6.866424 7 C py
103 6.809705 4 C py 248 -6.802307 9 C py
74 -6.545409 3 C py 219 6.518409 8 C py
294 -4.882402 11 H s 324 -4.887963 14 H s
364 -4.871740 18 H s 304 4.845089 12 H s
Vector 61 Occ=0.000000D+00 E= 1.306015D-01
MO Center= 1.4D-03, 2.1D-04, -2.7D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.200661 1 C px 160 -6.192641 6 C px
131 6.137150 5 C px 276 -6.143264 10 C px
45 -5.700971 2 C py 190 5.703401 7 C py
103 5.642921 4 C py 248 -5.642565 9 C py
304 -5.546405 12 H s 314 5.551731 13 H s
Vector 62 Occ=0.000000D+00 E= 1.378328D-01
MO Center= 3.5D-05, -5.3D-04, 1.6D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.265158 1 C pz 133 3.264857 5 C pz
162 -3.263522 6 C pz 278 -3.263756 10 C pz
75 2.613347 3 C pz 220 -2.606741 8 C pz
46 -2.084597 2 C pz 104 -2.084364 4 C pz
191 2.079663 7 C pz 249 2.079729 9 C pz
Vector 63 Occ=0.000000D+00 E= 1.383027D-01
MO Center= -3.2D-05, 5.5D-04, 2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.779608 3 C pz 220 2.785638 8 C pz
46 -1.977495 2 C pz 104 -1.977579 4 C pz
191 -1.982410 7 C pz 249 -1.982433 9 C pz
162 0.546746 6 C pz 278 0.546798 10 C pz
17 0.538973 1 C pz 133 0.539064 5 C pz
Vector 64 Occ=0.000000D+00 E= 1.487575D-01
MO Center= 3.4D-04, -7.6D-05, -2.4D-05, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.034012 12 H s 314 -9.033642 13 H s
344 -9.032101 16 H s 354 9.033384 17 H s
44 -8.415231 2 C px 189 -8.418967 7 C px
102 -8.221408 4 C px 247 -8.227027 9 C px
14 8.029961 1 C s 130 -8.025245 5 C s
Vector 65 Occ=0.000000D+00 E= 1.556781D-01
MO Center= -3.2D-04, 5.2D-05, 1.5D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.680941 1 C s 130 11.676703 5 C s
159 11.675356 6 C s 275 11.679870 10 C s
72 -7.422275 3 C s 217 -7.421387 8 C s
43 -6.136401 2 C s 101 -6.139315 4 C s
188 -6.140343 7 C s 246 -6.136533 9 C s
Vector 66 Occ=0.000000D+00 E= 1.586007D-01
MO Center= 8.5D-05, 1.2D-04, -4.2D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.421032 2 C pz 104 -2.420967 4 C pz
191 -2.421115 7 C pz 249 2.421281 9 C pz
17 -1.333198 1 C pz 133 1.333202 5 C pz
162 1.333563 6 C pz 278 -1.333783 10 C pz
42 -0.308725 2 C pz 100 0.308715 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.600281D-01
MO Center= 1.6D-04, 7.9D-04, 4.6D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.996395 1 C s 130 -13.004337 5 C s
159 -12.999764 6 C s 275 12.998850 10 C s
44 -9.293780 2 C px 189 -9.301062 7 C px
102 -9.098582 4 C px 247 -9.102691 9 C px
73 -9.012806 3 C px 218 -9.016727 8 C px
Vector 68 Occ=0.000000D+00 E= 1.680753D-01
MO Center= -8.9D-05, -5.5D-04, 1.4D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.694165 2 C py 103 -4.711888 4 C py
190 -4.689598 7 C py 248 4.704068 9 C py
73 3.842095 3 C px 218 -3.850920 8 C px
304 3.091837 12 H s 314 -3.093326 13 H s
344 3.089019 16 H s 354 -3.087364 17 H s
Vector 69 Occ=0.000000D+00 E= 1.682999D-01
MO Center= -3.6D-04, -9.9D-05, -4.0D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -11.722521 5 C px 276 -11.717759 10 C px
15 11.556900 1 C px 160 11.556278 6 C px
43 6.357960 2 C s 101 6.358594 4 C s
188 -6.354068 7 C s 246 -6.351991 9 C s
294 -6.200644 11 H s 324 -6.198403 14 H s
Vector 70 Occ=0.000000D+00 E= 1.926956D-01
MO Center= 3.9D-04, -3.6D-04, -2.3D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.510187 12 H s 314 -9.508743 13 H s
344 9.506096 16 H s 354 -9.505816 17 H s
15 8.102539 1 C px 131 8.072349 5 C px
160 -8.093138 6 C px 276 -8.080367 10 C px
294 -7.612101 11 H s 324 7.609576 14 H s
Vector 71 Occ=0.000000D+00 E= 2.007496D-01
MO Center= 1.0D-04, -1.5D-05, 5.5D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.819686 1 C s 130 18.820394 5 C s
159 18.809159 6 C s 275 18.811961 10 C s
72 -16.908027 3 C s 217 -16.903931 8 C s
43 -14.199634 2 C s 101 -14.200650 4 C s
188 -14.208267 7 C s 246 -14.204162 9 C s
Vector 72 Occ=0.000000D+00 E= 2.021401D-01
MO Center= -2.7D-02, -5.8D-04, -1.9D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -5.314892 5 C pz 162 5.314512 6 C pz
17 5.260892 1 C pz 278 -5.260425 10 C pz
104 4.668496 4 C pz 191 -4.667648 7 C pz
46 -4.601105 2 C pz 249 4.600270 9 C pz
100 -0.335375 4 C pz 187 0.335333 7 C pz
Vector 73 Occ=0.000000D+00 E= 2.023618D-01
MO Center= 2.7D-02, 2.1D-04, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 7.213539 3 C pz 220 -7.213063 8 C pz
46 -3.497571 2 C pz 249 3.497085 9 C pz
104 -3.405049 4 C pz 191 3.404700 7 C pz
17 2.810969 1 C pz 278 -2.810704 10 C pz
133 2.705303 5 C pz 162 -2.705191 6 C pz
Vector 74 Occ=0.000000D+00 E= 2.078383D-01
MO Center= -1.5D-04, 5.5D-05, -1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.270872 1 C s 130 22.273529 5 C s
159 22.269527 6 C s 275 22.268367 10 C s
43 -15.475348 2 C s 72 -15.482240 3 C s
101 -15.476493 4 C s 188 -15.480023 7 C s
217 -15.480343 8 C s 246 -15.477167 9 C s
Vector 75 Occ=0.000000D+00 E= 2.084694D-01
MO Center= 6.9D-05, 9.9D-05, 3.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 13.797452 3 C pz 220 -13.797088 8 C pz
46 -4.659747 2 C pz 104 -4.660719 4 C pz
191 4.660512 7 C pz 249 4.659620 9 C pz
17 1.744853 1 C pz 133 1.745985 5 C pz
162 -1.745948 6 C pz 278 -1.744875 10 C pz
Vector 76 Occ=0.000000D+00 E= 2.172074D-01
MO Center= -8.6D-04, -9.5D-05, 2.2D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.298448 3 C px 218 -12.297416 8 C px
44 -8.572479 2 C px 102 -8.576665 4 C px
247 8.596890 9 C px 189 8.548557 7 C px
131 8.075283 5 C px 276 -8.061132 10 C px
15 8.015613 1 C px 160 -8.027696 6 C px
Vector 77 Occ=0.000000D+00 E= 2.310260D-01
MO Center= 5.6D-05, 1.0D-04, 3.3D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.901718 1 C s 130 48.896904 5 C s
159 -48.909661 6 C s 275 -48.894163 10 C s
72 -27.532199 3 C s 217 27.544281 8 C s
43 22.936652 2 C s 101 22.930744 4 C s
188 -22.939061 7 C s 246 -22.933726 9 C s
Vector 78 Occ=0.000000D+00 E= 2.319786D-01
MO Center= -9.1D-06, 2.4D-04, -2.4D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 15.117368 3 C px 218 15.119102 8 C px
14 -9.633866 1 C s 130 9.646039 5 C s
159 9.642883 6 C s 275 -9.636955 10 C s
15 3.739680 1 C px 131 3.746867 5 C px
160 3.740197 6 C px 276 3.747629 10 C px
Vector 79 Occ=0.000000D+00 E= 2.386001D-01
MO Center= -8.5D-04, 2.1D-03, -3.2D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.078457 1 C s 130 30.066430 5 C s
159 30.071835 6 C s 275 30.085696 10 C s
72 -16.199587 3 C s 217 -16.227769 8 C s
43 -16.045929 2 C s 101 -16.053638 4 C s
188 -16.078660 7 C s 246 -16.069287 9 C s
Vector 80 Occ=0.000000D+00 E= 2.431119D-01
MO Center= 9.5D-04, 6.0D-08, 3.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.619449 1 C s 130 -16.648572 5 C s
159 -16.628121 6 C s 275 16.631368 10 C s
73 -15.037481 3 C px 218 -15.048816 8 C px
44 -14.487256 2 C px 189 -14.497682 7 C px
102 -14.368129 4 C px 247 -14.367432 9 C px
Vector 81 Occ=0.000000D+00 E= 2.461788D-01
MO Center= -1.8D-04, -1.8D-03, -1.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 22.232156 1 C py 161 22.232031 6 C py
132 21.953774 5 C py 277 21.927701 10 C py
72 20.669694 3 C s 217 -20.639487 8 C s
44 19.990345 2 C px 102 -20.067226 4 C px
189 19.984018 7 C px 247 -20.027982 9 C px
Vector 82 Occ=0.000000D+00 E= 2.585927D-01
MO Center= -6.7D-04, -2.8D-04, 1.9D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 21.795048 1 C py 161 21.811036 6 C py
132 21.382343 5 C py 277 21.370886 10 C py
43 18.427455 2 C s 101 18.433887 4 C s
188 -18.431983 7 C s 246 -18.427072 9 C s
74 -17.483094 3 C py 219 -17.486303 8 C py
Vector 83 Occ=0.000000D+00 E= 2.679214D-01
MO Center= -1.2D-05, 3.5D-04, 5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.643861 1 C s 130 -53.641933 5 C s
159 -53.629000 6 C s 275 53.639021 10 C s
44 -39.386469 2 C px 102 -39.377735 4 C px
189 -39.408727 7 C px 247 -39.403590 9 C px
73 -39.081143 3 C px 218 -39.102932 8 C px
Vector 84 Occ=0.000000D+00 E= 2.806670D-01
MO Center= -5.2D-04, -2.1D-04, -1.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.389095 1 C s 130 20.388109 5 C s
159 20.337320 6 C s 275 20.336862 10 C s
72 -13.268049 3 C s 217 -13.075035 8 C s
43 -11.868780 2 C s 101 -11.871631 4 C s
188 -11.728227 7 C s 246 -11.725232 9 C s
Vector 85 Occ=0.000000D+00 E= 2.815062D-01
MO Center= -5.5D-04, 1.4D-03, -1.9D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.979614 3 C s 217 -54.018626 8 C s
74 -50.574118 3 C py 219 -50.606519 8 C py
44 48.017371 2 C px 102 -48.047522 4 C px
189 48.073676 7 C px 247 -48.033154 9 C px
16 45.870996 1 C py 161 45.906499 6 C py
Vector 86 Occ=0.000000D+00 E= 2.918494D-01
MO Center= -3.4D-04, 6.9D-04, 5.1D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.102688 1 C s 130 -31.088603 5 C s
159 -31.091627 6 C s 275 31.088770 10 C s
44 -28.749536 2 C px 189 -28.757553 7 C px
102 -28.459755 4 C px 247 -28.471266 9 C px
43 17.688230 2 C s 101 -17.687421 4 C s
Vector 87 Occ=0.000000D+00 E= 2.973368D-01
MO Center= 2.2D-04, -2.9D-04, -9.5D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.970492 2 C py 190 -8.963078 7 C py
103 -8.802989 4 C py 248 8.794543 9 C py
73 -7.011895 3 C px 218 6.998541 8 C px
304 6.106993 12 H s 314 -6.108208 13 H s
344 6.100920 16 H s 354 -6.101441 17 H s
Vector 88 Occ=0.000000D+00 E= 3.120799D-01
MO Center= -1.7D-03, -2.3D-04, 1.5D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.086452 1 C px 131 12.062309 5 C px
160 -12.102495 6 C px 276 -12.045133 10 C px
45 -7.482538 2 C py 190 7.469636 7 C py
103 7.330281 4 C py 248 -7.337051 9 C py
294 -6.823749 11 H s 324 6.834845 14 H s
Vector 89 Occ=0.000000D+00 E= 3.169547D-01
MO Center= 1.8D-03, 3.2D-03, -4.4D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.913138 3 C s 217 -29.910205 8 C s
14 -27.177016 1 C s 130 -27.182621 5 C s
159 27.161662 6 C s 275 27.164010 10 C s
74 -22.443349 3 C py 219 -22.460244 8 C py
15 17.222921 1 C px 131 -17.279864 5 C px
Vector 90 Occ=0.000000D+00 E= 3.197921D-01
MO Center= 5.1D-04, -4.0D-03, 1.7D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.911584 2 C py 103 8.930679 4 C py
190 -8.891367 7 C py 248 -8.915277 9 C py
74 -7.700853 3 C py 219 7.636527 8 C py
132 -6.299964 5 C py 277 6.317997 10 C py
16 -6.152930 1 C py 161 6.166648 6 C py
Vector 91 Occ=0.000000D+00 E= 3.426634D-01
MO Center= -1.3D-04, -2.3D-04, 1.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -10.216656 2 C px 189 -10.219629 7 C px
102 -10.032283 4 C px 247 -10.037758 9 C px
14 9.355047 1 C s 130 -9.386714 5 C s
159 -9.348449 6 C s 275 9.384882 10 C s
132 6.877112 5 C py 277 6.881727 10 C py
Vector 92 Occ=0.000000D+00 E= 3.456931D-01
MO Center= -7.9D-04, 1.4D-04, -2.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.183356 12 H s 314 7.187642 13 H s
344 -7.187388 16 H s 354 7.182804 17 H s
103 6.889848 4 C py 248 -6.879721 9 C py
45 -6.751086 2 C py 73 -6.769767 3 C px
190 6.761469 7 C py 218 6.766314 8 C px
Vector 93 Occ=0.000000D+00 E= 3.474972D-01
MO Center= 1.4D-03, -1.5D-04, 1.8D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 19.072050 1 C py 132 19.135888 5 C py
161 19.076711 6 C py 277 19.125923 10 C py
43 17.611805 2 C s 101 17.597863 4 C s
188 -17.599951 7 C s 246 -17.604288 9 C s
14 14.580788 1 C s 130 14.554020 5 C s
Vector 94 Occ=0.000000D+00 E= 3.561114D-01
MO Center= 3.6D-04, -2.2D-04, -8.9D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.696406 1 C s 130 12.695796 5 C s
159 12.700215 6 C s 275 12.693747 10 C s
72 -11.260365 3 C s 217 -11.253336 8 C s
43 -9.295025 2 C s 101 -9.298007 4 C s
188 -9.286684 7 C s 246 -9.288813 9 C s
Vector 95 Occ=0.000000D+00 E= 3.695105D-01
MO Center= 3.5D-04, -1.5D-04, -9.3D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.133530 2 C py 103 -4.139617 4 C py
190 4.135095 7 C py 248 -4.140795 9 C py
39 3.207307 2 C s 97 -3.206668 4 C s
184 -3.205969 7 C s 242 3.205292 9 C s
16 -3.089012 1 C py 132 3.080860 5 C py
Vector 96 Occ=0.000000D+00 E= 4.047257D-01
MO Center= 5.2D-05, -2.6D-04, 6.0D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 11.423129 3 C py 219 -11.426429 8 C py
68 -8.277476 3 C s 213 -8.277660 8 C s
45 -6.998536 2 C py 103 -6.979759 4 C py
190 6.997394 7 C py 248 6.978661 9 C py
304 -3.735218 12 H s 314 -3.734976 13 H s
Vector 97 Occ=0.000000D+00 E= 4.203952D-01
MO Center= 4.4D-05, 2.4D-04, -6.0D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.120835 3 C s 217 10.122568 8 C s
14 9.565440 1 C s 130 9.569974 5 C s
159 -9.562586 6 C s 275 -9.567496 10 C s
74 8.666831 3 C py 219 8.665056 8 C py
15 -5.360530 1 C px 131 5.351354 5 C px
Vector 98 Occ=0.000000D+00 E= 4.356529D-01
MO Center= 1.4D-04, -7.1D-05, 5.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.602083 1 C s 130 -20.594852 5 C s
159 -20.595272 6 C s 275 20.595634 10 C s
73 -19.116741 3 C px 218 -19.124357 8 C px
44 -14.681557 2 C px 102 -14.714778 4 C px
189 -14.689508 7 C px 247 -14.726049 9 C px
Vector 99 Occ=0.000000D+00 E= 4.407754D-01
MO Center= 7.8D-05, 2.4D-05, -7.1D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.329889 3 C dxz 229 0.329906 8 C dxz
115 -0.320083 4 C dyz 260 -0.320100 9 C dyz
57 0.317690 2 C dyz 202 0.317677 7 C dyz
26 -0.256803 1 C dxz 171 -0.256790 6 C dxz
142 -0.250291 5 C dxz 287 -0.250324 10 C dxz
Vector 100 Occ=0.000000D+00 E= 4.412413D-01
MO Center= -3.3D-04, 1.6D-05, -9.8D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.099494 3 C s 213 5.101143 8 C s
10 -4.496830 1 C s 126 -4.499167 5 C s
155 -4.496046 6 C s 271 -4.496573 10 C s
74 -3.048881 3 C py 219 3.040729 8 C py
64 -2.225189 3 C s 209 -2.225532 8 C s
Vector 101 Occ=0.000000D+00 E= 4.450917D-01
MO Center= -1.1D-04, 1.2D-05, -1.9D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.789296 1 C s 130 11.788932 5 C s
159 11.784596 6 C s 275 11.784360 10 C s
43 -5.032708 2 C s 101 -5.034068 4 C s
188 -5.029191 7 C s 246 -5.028581 9 C s
72 -4.857410 3 C s 217 -4.847162 8 C s
Vector 102 Occ=0.000000D+00 E= 4.594960D-01
MO Center= -7.2D-05, 2.6D-04, -7.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.193561 2 C s 97 -6.194634 4 C s
184 6.193202 7 C s 242 -6.194538 9 C s
73 -4.079276 3 C px 218 4.085363 8 C px
69 -3.413452 3 C px 214 3.413016 8 C px
304 3.203041 12 H s 314 -3.203422 13 H s
Vector 103 Occ=0.000000D+00 E= 4.746264D-01
MO Center= -4.6D-06, -1.6D-04, 3.5D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.782565 3 C pz 220 0.782565 8 C pz
46 -0.569800 2 C pz 104 -0.569773 4 C pz
191 -0.569714 7 C pz 249 -0.569810 9 C pz
42 0.403635 2 C pz 100 0.403621 4 C pz
187 0.403495 7 C pz 245 0.403549 9 C pz
Vector 104 Occ=0.000000D+00 E= 4.806075D-01
MO Center= 5.5D-05, 2.0D-05, 4.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.378665 2 C px 189 8.382069 7 C px
102 8.266137 4 C px 247 8.270850 9 C px
14 -7.606377 1 C s 130 7.599231 5 C s
159 7.603520 6 C s 275 -7.598675 10 C s
73 7.117508 3 C px 218 7.120692 8 C px
Vector 105 Occ=0.000000D+00 E= 4.852091D-01
MO Center= -1.0D-03, 5.0D-04, -1.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -10.429871 5 C px 276 -10.425209 10 C px
15 10.261834 1 C px 160 10.263100 6 C px
72 9.431895 3 C s 217 -9.430839 8 C s
74 -8.688854 3 C py 219 -8.692897 8 C py
102 -7.016770 4 C px 247 -7.010933 9 C px
Vector 106 Occ=0.000000D+00 E= 5.017853D-01
MO Center= -2.1D-04, 1.3D-03, -2.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.465204 1 C s 130 18.462808 5 C s
159 -18.473698 6 C s 275 -18.464626 10 C s
43 11.177037 2 C s 101 11.176872 4 C s
188 -11.184463 7 C s 246 -11.182965 9 C s
72 -9.102283 3 C s 217 9.100371 8 C s
center of mass
--------------
x = 0.00000096 y = -0.00000017 z = 0.00000128
moments of inertia (a.u.)
------------------
575.159276490783 -13.760878529544 -9.701486320647
-13.760878529544 1457.304438639980 2.873558739711
-9.701486320647 2.873558739711 2032.303954944033
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000
1 1 0 0 0.000075 0.000038 0.000038 0.000000
1 0 1 0 -0.000058 -0.000029 -0.000029 -0.000000
1 0 0 1 -0.000035 -0.000018 -0.000018 0.000000
2 2 0 0 -36.981030 -428.369862 -428.369862 819.758695
2 1 1 0 0.000101 -3.726462 -3.726462 7.453025
2 1 0 1 0.073224 -2.692929 -2.692929 5.459083
2 0 2 0 -37.065358 -189.557636 -189.557636 342.049914
2 0 1 1 -0.055872 0.829160 0.829160 -1.714192
2 0 0 2 -48.078998 -24.062224 -24.062224 0.045451
Task times cpu: 46.7s wall: 47.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C10H8-57671.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 34 is plotted
max element 0.159710655791131
Task times cpu: 0.4s wall: 2.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C10H8-57671.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 35 is plotted
max element 0.159787274687042
Task times cpu: 0.4s wall: 1.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 509 509 5.83e+04 6284 3.25e+04 0 0 5215
number of processes/call 1.51e+00 2.45e+00 1.46e+00 0.00e+00 0.00e+00
bytes total: 5.23e+08 7.77e+07 2.44e+08 0.00e+00 0.00e+00 4.17e+04
bytes remote: 4.62e+08 5.76e+07 2.22e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2196600 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 51
current total bytes 0 0
maximum total bytes 323224 46934232
maximum total K-bytes 324 46935
maximum total M-bytes 1 47
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 120.4s wall: 143.7s